ContaminantDB: 4-Methylpyridine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:01:22 UTC

Update Date

2016-11-09 01:13:57 UTC

Accession Number

CHEM009258

Identification

Common Name

4-Methylpyridine

Class

Small Molecule

Description

A methylpyridine in which the methyl substituent is at position 4.

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
4-Mepy	ChEBI
4-Picoline	ChEBI
gamma-Picoline	ChEBI
p-Methylpyridine	ChEBI
p-Picoline	ChEBI
g-Picoline	Generator
Γ-picoline	Generator
4-Methylpyridinium	MeSH

Chemical Formula

C₆H₇N

Average Molecular Mass

93.127 g/mol

Monoisotopic Mass

93.058 g/mol

CAS Registry Number

108-89-4

IUPAC Name

4-methylpyridine

Traditional Name

4-methylpyridine

SMILES

CC1=CC=NC=C1

InChI Identifier

InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3

InChI Key

FKNQCJSGGFJEIZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Methylpyridines

Direct Parent

Methylpyridines

Alternative Parents

Substituents

Methylpyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

methylpyridine (CHEBI:32547 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	195 g/L	ALOGPS
logP	1.14	ALOGPS
logP	1.27	ChemAxon
logS	0.32	ALOGPS
pKa (Strongest Basic)	5.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	28.94 m³·mol⁻¹	ChemAxon
Polarizability	10.3 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - QqQ 14V, positive	splash10-0006-9000000000-cf6d2b1f296868a41fb0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 16V, positive	splash10-0006-9000000000-f28b5acf237330db39cd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 20V, positive	splash10-0006-9000000000-c377759a238292231de9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-0006-9000000000-5a45b3d162e01c64295f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-0006-9000000000-73a8d82a235aa15b5cbb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-0006-9000000000-116bd856759c69e36302	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 6V, positive	splash10-004i-9000000000-3bf262f96423e85a1756	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-90c0f2706e4d91aa2598	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-2803318666b1703a07c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fr6-9000000000-93a6b6d38867054d253a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-78c945aa8b292854c0e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-b8d4f86ab1fdd2fb0051	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-8a769e961f6c29cb459c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-d2c754e54d63cb0d96d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9000000000-9f5aca8f2ce69a372ce1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v00-9000000000-9e4c76f82fdbbf010b1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-eef4c1f804c025cbb978	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-eef4c1f804c025cbb978	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-f4ea495fc86cef6b3c17	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0302405

FooDB ID

FDB004424

Phenol Explorer ID

Not Available

KNApSAcK ID

C00054275

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16159265

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23103469

4-Methylpyridine (CHEM009258)

Structure for CHEM009258: 4-Methylpyridine